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Basic Information
CAS No.: 302-25-0
Name: 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate)
Molecular Structure:
Molecular Structure of 302-25-0 (11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate))
Formula: C21H29O8P
Molecular Weight: 440.43
Synonyms: Pregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-,21-(dihydrogen phosphate) (6CI,7CI,8CI);11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione21-(dihydrogen phosphate);Prednisolone 21-monophosphate;Prednisolone21-phosphate;Prednisolone phosphate;Predonine-21-phosphate;
EINECS: 206-120-1
Boiling Point: 674.8 °C at 760 mmHg
Flash Point: 361.9 °C
PSA: 156.83000
LogP: 2.55100
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Specification

The Prednisolone phosphate, with the CAS registry number 302-25-0, is also known as 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(dihydrogen phosphate). Its EINECS registry number is 206-120-1. This chemical's molecular formula is C21H29O8P and molecular weight is 440.423921. Its IUPAC name is called [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] dihydrogen phosphate. This chemical's classification codes are Adrenal Cortex Hormones; Glucocorticoids; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists.

Physical properties of Prednisolone phosphate: (1)ACD/LogP: 0.28; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 6; (9)Index of Refraction: 1.612; (10)Molar Refractivity: 105.49 cm3; (11)Molar Volume: 303.4 cm3; (12)Surface Tension: 69.3 dyne/cm; (13)Density: 1.45 g/cm3; (14)Flash Point: 361.9 °C; (15)Enthalpy of Vaporization: 113.39 kJ/mol; (16)Boiling Point: 674.8 °C at 760 mmHg; (17)Vapour Pressure: 4.17E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O
(2)InChI: InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)
(3)InChIKey: JDOZJEUDSLGTLU-UHFFFAOYSA-N